NPs Basic Information
|
Name |
Nigerasperone A
|
| Molecular Formula | C16H14O6 | |
| IUPAC Name* |
5-hydroxy-2-(hydroxymethyl)-6,8-dimethoxybenzo[g]chromen-4-one
|
|
| SMILES |
COC1=CC(=C2C(=C1)C=C3C(=C2O)C(=O)C=C(O3)CO)OC
|
|
| InChI |
InChI=1S/C16H14O6/c1-20-9-3-8-4-13-15(11(18)5-10(7-17)22-13)16(19)14(8)12(6-9)21-2/h3-6,17,19H,7H2,1-2H3
|
|
| InChIKey |
LKAPOZOEERMHTO-UHFFFAOYSA-N
|
|
| Synonyms |
Nigerasperone A; 5-Hydroxy-2-(hydroxymethyl)-6,8-dimethoxybenzo[g]chromen-4-one
|
|
| CAS | NA | |
| PubChem CID | 16127422 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 302.28 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.723 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.963 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.081 | Pgp-substrate: | 0.256 |
| Human Intestinal Absorption (HIA): | 0.136 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.983 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.083 | Plasma Protein Binding (PPB): | 78.88% |
| Volume Distribution (VD): | 0.973 | Fu: | 16.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.965 | CYP1A2-substrate: | 0.958 |
| CYP2C19-inhibitor: | 0.128 | CYP2C19-substrate: | 0.479 |
| CYP2C9-inhibitor: | 0.398 | CYP2C9-substrate: | 0.876 |
| CYP2D6-inhibitor: | 0.454 | CYP2D6-substrate: | 0.883 |
| CYP3A4-inhibitor: | 0.328 | CYP3A4-substrate: | 0.235 |
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ADMET: Excretion
| Clearance (CL): | 6.481 | Half-life (T1/2): | 0.772 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.202 |
| Drug-inuced Liver Injury (DILI): | 0.71 | AMES Toxicity: | 0.513 |
| Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.301 |
| Skin Sensitization: | 0.753 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.349 |
| Respiratory Toxicity: | 0.305 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000962 |  |
0.776 | D06GCK |  |
0.444 | ||
| ENC001770 |  |
0.608 | D04AIT |  |
0.322 | ||
| ENC003752 |  |
0.567 | D0G4KG |  |
0.310 | ||
| ENC003380 |  |
0.526 | D0K8KX |  |
0.287 | ||
| ENC006013 |  |
0.526 | D07MGA |  |
0.284 | ||
| ENC000938 |  |
0.513 | D0TC7C |  |
0.279 | ||
| ENC005277 |  |
0.488 | D0D4HN |  |
0.270 | ||
| ENC002207 |  |
0.486 | D0W8WB |  |
0.264 | ||
| ENC005905 |  |
0.486 | D02LZB |  |
0.259 | ||
| ENC004732 |  |
0.486 | D0B0AX |  |
0.259 | ||